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Table 2 Optimal assignment methods results

From: 4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening

  OAK OAKFLEX 2SHA OAAP 4D FAPOA
target awROCE5% AUC awROCE5% AUC awROCE5% AUC awROCE5% AUC awROCE5% AUC
ACE 12.1 0.78 12.1 0.76 11.6 0.82 8.0 0.58 12.2 0.88
AChE 3.9 0.69 4.4 0.71 5.4 0.74 4.0 0.71 7.6 0.75
CDK2 2.6 0.57 2.6 0.47 3.5 0.50 3.5 0.55 3.5 0.77
COX2 9.0 0.88 8.8 0.89 9.7 0.87 12.2 0.93 11.9 0.89
EGFr 11.6 0.76 11.3 0.75 12.1 0.74 7.3 0.51 18.0 0.99
FXa 2.1 0.43 1.1 0.51 2.6 0.59 2.1 0.58 3.2 0.64
HIVRT 3.3 0.53 3.3 0.48 3.5 0.60 5.1 0.65 2.3 0.58
InhA 8.6 0.54 5.7 0.53 9.4 0.63 7.0 0.57 7.8 0.66
P38 4.3 0.43 4.0 0.44 5.0 0.75 2.9 0.45 3.1 0.68
PDE5 2.3 0.46 1.4 0.41 2.7 0.47 1.4 0.38 3.6 0.69
PDGFrb 4.9 0.44 4.9 0.38 4.5 0.34 8.6 0.42 4.9 0.66
SRC 3.7 0.67 4.5 0.64 6.4 0.72 1.0 0.45 2.7 0.51
VEGFr2 1.3 0.28 1.3 0.30 4.5 0.47 2.6 0.39 3.2 0.67
avg. rank 3.35 3.54 3.81 3.77 2.15 2.62 3.38 3.35 2.31 1.58
  1. awROCE5% and AUC performance of the OAK, OAKFLEX, 2SHA, OAAP, and 4D FAPOA. The approaches were evaluated on the 13 filtered DUD data sets that entail at least 15 different chemotypes in the active data set.
  2. Bold values indicate the best results on the corresponding data set and metric. The last row contains the average rank of the corresponding approach with respect to the metric and the other approaches.